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Li3Ac2GaPb4

Alexandria ALEX

Alex-ID: agm004533396 · Space group: P-4m2 (#115)

Basic Information

Formula
Li3Ac2GaPb4
Alex-ID
agm004533396
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
263.05
ų
Cell a
4.8133
Å
Cell b
4.8133
Å
Cell c
11.3541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2GaPb4
Li
3.00 · 30.0%
Ac
2.00 · 20.0%
Ga
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-36.0804
eV
Raw total energy
-36.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Li4Ac3Pb4 Li8Pb3 AcPb3 AcGa2

Computed at

2022-06-21 07:35:19.505180

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004533396).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004533396
data_agm004533396
_cell_length_a     4.81329
_cell_length_b     4.81329
_cell_length_c     11.35411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.04940
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.87497 1.00000
  Li3 Li 0.00000 0.50000 0.12503 1.00000
  Ac1 Ac 0.50000 0.00000 0.25142 1.00000
  Ac2 Ac 0.00000 0.50000 0.74858 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.64035 1.00000
  Pb4 Pb 0.00000 0.50000 0.35965 1.00000
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